Information card for entry 2237247

Structure parameters

• Chemical name: Bis(4,4'-sulfanediyldipyridinium) tetrachloridonickelate(II) dichloride
• Formula: C20 H20 Cl6 N4 Ni S2
• Calculated formula: C20 H20 Cl6 N4 Ni S2
• SMILES: c1cc(cc[nH+]1)Sc1cc[nH+]cc1.Cl[Ni](Cl)([Cl-])[Cl-].[Cl-].c1cc(cc[nH+]1)Sc1cc[nH+]cc1.[Cl-]
• Title of publication: Bis(4,4'-sulfanediyldipyridinium) tetrachloridonickelate(II) dichloride
• Authors of publication: Werner, Julia; Jess, Inke; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: m59
• a: 19.0497 ± 0.0009 Å
• b: 8.0534 ± 0.0005 Å
• c: 17.7883 ± 0.0011 Å
• α: 90°
• β: 92.368 ± 0.006°
• γ: 90°
• Cell volume: 2726.7 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes